Neomangiferin - analytical standard, ≥98% , CAS No.64809-67-2

CAS: 64809-67-2 Cat. No.: N114072 Molecular Weight: 584.48 EC Number: 613-694-0

GRADE & PURITY Analytical standard, ≥98%

Synonyms

A914062 | DTXSID401317610 | Neomangiferin | AS-78360 | CCG-270142 | 9H-Xanthen-9-one, 2-beta-D-glucopyranosyl-7-(beta-D-glucopyranosyloxy)-1,3,6-trihydroxy- | Mangiferin-7-O-beta-glucoside | S3782 | 1,3,6-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A914062 | DTXSID401317610 | Neomangiferin | AS-78360 | CCG-270142 | 9H-Xanthen-9-one, 2-beta-D-glucopyranosyl-7-(beta-D-glucopyranosyloxy)-1, 3, 6-trihydroxy- | Mangiferin-7-O-beta-glucoside | S3782 | 1, 3, 6-trihydroxy-2-[(2S, 3R, 4R, 5S, 6R)-3, 4, 5-trihydroxy-6-

Specifications & Purity

analytical standard, ≥98%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C2C(=CC(=C1OC3C(C(C(C(O3)CO)O)O)O)O)OC4=C(C2=O)C(=C(C(=C4)O)C5C(C(C(C(O5)CO)O)O)O)O
• IUPAC Name: 1,3,6-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
• InChIKey: VUWOVGXVRYBSGI-IRXABLMPSA-N
• INCHI: 1S/C25H28O16/c26-4-12-17(31)20(34)22(36)24(39-12)14-8(29)3-11-15(19(14)33)16(30)6-1-10(7(28)2-9(6)38-11)40-25-23(37)21(35)18(32)13(5-27)41-25/h1-3,12-13,17-18,20-29,31-37H,4-5H2/t12-,13-,17-,18-,20+,21+,22-,23-,24+,25-/m1/s1
• Isomeric SMILES: C1=C2C(=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC4=C(C2=O)C(=C(C(=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
• Molecular Weight: 584.48
• Reaxy-Rn: 56531776
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=56531776&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans
        • Level5 Dibenzopyrans
          • Level6 Xanthenes
            • Level7 Xanthones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Dibenzopyrans - Xanthenes
• Direct Parent: Xanthones
• Alternative Parents: Phenolic glycosides C-glycosyl compounds Chromones O-glycosyl compounds 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyranones and derivatives Oxanes Monosaccharides Vinylogous acids Heteroaromatic compounds Secondary alcohols Polyols Oxacyclic compounds Acetals Dialkyl ethers Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenolic glycoside - Xanthone - C-glycosyl compound - Chromone - Glycosyl compound - O-glycosyl compound - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Benzenoid - Pyran - Oxane - Monosaccharide - Heteroaromatic compound - Vinylogous acid - Secondary alcohol - Oxacycle - Polyol - Acetal - Dialkyl ether - Ether - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Alcohol - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 584.500 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 5
• Exact Mass: 584.138 Da
• Monoisotopic Mass: 584.138 Da
• Topological Polar Surface Area: 277.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 924.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1